Complex trajectory method in semiclassical propagation of wave packets

Marc Boiron (1) , Maurice Lombardi (1)

1 LSP - Laboratoire de Spectrométrie Physique

We propose a semiclassical wave packet propagation method relying on classical trajectories in a complex phase space. It is based on the Schrödinger wave equation and the usual expansion with respect to ℏ, except that the amplitude of the wave packet is taken into account at the very zeroth order, unlike in the usual WKB method where it is treated as a corrective or first order term. Formally, it amounts to making both the wavelength and the width of the wave packet tend to zero with ℏ. The action and consequently the classical trajectories derived are complex. This method is tested successfully in many cases, analytically or numerically, including the bounce and even the splitting of the wave packet. Our method appears to be much more accurate than the WKB method while less computationally demanding than the Van-Vleck formula. Moreover, it has a particularly interesting property: the singularities (caustics) of the usual semiclassical theories do not appear in this formalism in all cases tested.

Mots clés: Semiclassical theories and applications; Solutions of wave equations: bound states; Calculations and mathematical techniques in atomic and molecular physics

Domaines: Physique Quantique [quant-ph]

Marc Boiron, Maurice Lombardi. Complex trajectory method in semiclassical propagation of wave packets. Journal of Chemical Physics, 1998, 108, pp.3431-3444. ⟨10.1063/1.475743⟩. ⟨hal-00965002⟩